1-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 454087
• 分子式: C18H26N6O4
• 平均质量: 390.43684
• 单一同位素质量: 390.20155334
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H26N6O4/c1-26-12-16-20-17(28-22-16)9-15-11-23(6-7-27-15)18(25)3-2-13-8-14-10-19-4-5-24(14)21-13/h8,15,19H,2-7,9-12H2,1H3
• InChIKey: QQRMAZNPBLXQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-[3-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-morpholinyl)-3-oxopropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9492528
• LogD (pH = 7.4): -1.2673517
• Log P: -0.8287285
• 摩尔折射率: 112.2959 cm^3
• 极化性: 38.476124 Å^3
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -1.42
• LOG S: -2.14
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 7